[phenixbb] phenix - can phenix perform simulated annealing w/o data?
Nigel W. Moriarty
nwmoriarty at lbl.gov
Fri Apr 18 14:22:29 PDT 2008
Sue
phenix.pdbtools --geometry-regularization
does what you want.
Nigel
On 4/18/2008 1:42 PM, Sue Roberts wrote:
> Hello
>
> I'm trying to minimize a (hypothetical) protein ligand complex where
> the ligand is very large. I can build a dictionary from the smiles
> description using elbow.builder (I love this capability!)). Can
> phenix perform minimization (or preferably simulated annealing)
> without real data? How? (This sort of thing could be done using
> xplor). (I have looked at the phenix documentation but didn't find
> the answer. I'm pretty sure the answer is in the documentation
> somewhere and I'm just not seeing it.)
>
> Thanks,
>
> Sue
>
> Dr. Sue A. Roberts
> Biochemistry & Biophysics
> University of Arizona
> 520 621 8171
> suer at email.arizona.edu
>
>
>
>
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>
--
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709
Fax : 510-486-5909
Email : NWMoriarty at LBL.gov
Web : CCI.LBL.gov
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